1-(4-nitrophenoxy)-3-phenylpropan-2-one

C15H13NO4 — CID 61031518

IUPAC1-(4-nitrophenoxy)-3-phenylpropan-2-one
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C15H13NO4/c17-14(10-12-4-2-1-3-5-12)11-20-15-8-6-13(7-9-15)16(18)19/h1-9H,10-11H2
InChIKeyKVVNDIUHHZKPSR-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.79
Rot. Bonds6

About 1-(4-nitrophenoxy)-3-phenylpropan-2-one

1-(4-nitrophenoxy)-3-phenylpropan-2-one (PubChem CID 61031518) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-(4-nitrophenoxy)-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-(4-nitrophenoxy)-3-phenylpropan-2-one
PubChem CID61031518
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name1-(4-nitrophenoxy)-3-phenylpropan-2-one
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C15H13NO4/c17-14(10-12-4-2-1-3-5-12)11-20-15-8-6-13(7-9-15)16(18)19/h1-9H,10-11H2
InChIKeyKVVNDIUHHZKPSR-UHFFFAOYSA-N
XLogP2.79
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031388
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
1-(2-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031387
1-(2-fluoro-4-nitrophenoxy)-3-phenylpropan-2-one
CID 61038327
1-(4-fluorophenoxy)-3-phenylpropan-2-one
CID 43799903
4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one
CID 23790586
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
2-(4-nitrophenoxy)-N-phenylmethoxyacetamide
CID 41248168
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
N-benzyl-2-(4-nitrophenoxy)-N-phenylacetamide
CID 41161693
1-[4-(2-hydroxyethyl)phenoxy]-3-phenylpropan-2-one
CID 107709236
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenoxy)-3-phenylpropan-2-one?
The IUPAC name of 1-(4-nitrophenoxy)-3-phenylpropan-2-one (CID 61031518) is 1-(4-nitrophenoxy)-3-phenylpropan-2-one.
What is the SMILES notation for 1-(4-nitrophenoxy)-3-phenylpropan-2-one?
The canonical SMILES for 1-(4-nitrophenoxy)-3-phenylpropan-2-one is O=C(COc1ccc([N+](=O)[O-])cc1)Cc1ccccc1.
What is the InChIKey of 1-(4-nitrophenoxy)-3-phenylpropan-2-one?
The InChIKey is KVVNDIUHHZKPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-14(10-12-4-2-1-3-5-12)11-20-15-8-6-13(7-9-15)16(18)19/h1-9H,10-11H2.
What are the key properties of 1-(4-nitrophenoxy)-3-phenylpropan-2-one?
1-(4-nitrophenoxy)-3-phenylpropan-2-one has a molecular weight of 271.27 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenoxy)-3-phenylpropan-2-one is sourced from PubChem (CID 61031518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).